4-[3-(4-fluorophenyl)propyl]-1,4-oxazepane;2,2,2-trifluoroacetic acid

C16H21F4NO3 — CID 154886518

IUPAC4-[3-(4-fluorophenyl)propyl]-1,4-oxazepane;2,2,2-trifluoroacetic acid
SMILESFc1ccc(CCCN2CCCOCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20FNO.C2HF3O2/c15-14-6-4-13(5-7-14)3-1-8-16-9-2-11-17-12-10-16;3-2(4,5)1(6)7/h4-7H,1-3,8-12H2;(H,6,7)
InChIKeyYMIJTNXBWMJIDC-UHFFFAOYSA-N
MW351.34 g/mol
LogP3.11
Rot. Bonds4

About 4-[3-(4-fluorophenyl)propyl]-1,4-oxazepane;2,2,2-trifluoroacetic acid

4-[3-(4-fluorophenyl)propyl]-1,4-oxazepane;2,2,2-trifluoroacetic acid (PubChem CID 154886518) has the molecular formula C16H21F4NO3 and a molecular weight of 351.34 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)propyl]-1,4-oxazepane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)propyl]-1,4-oxazepane;2,2,2-trifluoroacetic acid
PubChem CID154886518
Molecular FormulaC16H21F4NO3
Molecular Weight351.34 g/mol
Exact Mass351.15
IUPAC Name4-[3-(4-fluorophenyl)propyl]-1,4-oxazepane;2,2,2-trifluoroacetic acid
SMILESFc1ccc(CCCN2CCCOCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20FNO.C2HF3O2/c15-14-6-4-13(5-7-14)3-1-8-16-9-2-11-17-12-10-16;3-2(4,5)1(6)7/h4-7H,1-3,8-12H2;(H,6,7)
InChIKeyYMIJTNXBWMJIDC-UHFFFAOYSA-N
XLogP3.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)propyl]-1,4-oxazepane;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[3-(4-fluorophenyl)propyl]-1,4-oxazepane;2,2,2-trifluoroacetic acid (CID 154886518) is 4-[3-(4-fluorophenyl)propyl]-1,4-oxazepane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[3-(4-fluorophenyl)propyl]-1,4-oxazepane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[3-(4-fluorophenyl)propyl]-1,4-oxazepane;2,2,2-trifluoroacetic acid is Fc1ccc(CCCN2CCCOCC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[3-(4-fluorophenyl)propyl]-1,4-oxazepane;2,2,2-trifluoroacetic acid?
The InChIKey is YMIJTNXBWMJIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO.C2HF3O2/c15-14-6-4-13(5-7-14)3-1-8-16-9-2-11-17-12-10-16;3-2(4,5)1(6)7/h4-7H,1-3,8-12H2;(H,6,7).
What are the key properties of 4-[3-(4-fluorophenyl)propyl]-1,4-oxazepane;2,2,2-trifluoroacetic acid?
4-[3-(4-fluorophenyl)propyl]-1,4-oxazepane;2,2,2-trifluoroacetic acid has a molecular weight of 351.34 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)propyl]-1,4-oxazepane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154886518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).